# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ec51b
_database_code_depnum_ccdc_archive 'CCDC 2221963'
loop_
_audit_author_name
_audit_author_address
'Jose Martin-Alvarez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 Cl N3 O3 Ru S3, C F3 O3 S'
_chemical_formula_sum            'C16 H27 Cl F3 N3 O6 Ru S4'
_chemical_formula_weight         679.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H26 Cl S3 N3 Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.139(6)
_cell_length_b                   13.115(8)
_cell_length_c                   24.022(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.12(5)
_cell_angle_gamma                90
_cell_volume                     2554(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2540
_cell_measurement_theta_min      2.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.0695
_exptl_crystal_size_min          0.0521
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10434
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.390
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   72.00   1.0000   59.1200
omega____ theta____ kappa____ phi______ frames
    -       10.4463   37.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00   25.00   1.0000   59.1200
omega____ theta____ kappa____ phi______ frames
    -       10.4463  -77.0000   30.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0564936000
_diffrn_orient_matrix_UB_12      0.0411580000
_diffrn_orient_matrix_UB_13      -0.0014174000
_diffrn_orient_matrix_UB_21      -0.0436189000
_diffrn_orient_matrix_UB_22      0.0282426000
_diffrn_orient_matrix_UB_23      0.0193538000
_diffrn_orient_matrix_UB_31      0.0496192000
_diffrn_orient_matrix_UB_32      -0.0220239000
_diffrn_orient_matrix_UB_33      0.0222677000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4487
_reflns_number_total             5625
_reflns_odcompleteness_completeness 97.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.7535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.27936(3) 0.68615(2) 0.63296(2) 0.02989(9) Uani 1 1 d . . . . .
Cl1 Cl 0.13935(11) 0.84862(7) 0.61743(4) 0.0474(2) Uani 1 1 d . . . . .
S1 S 0.10051(10) 0.59960(7) 0.57150(3) 0.03535(19) Uani 1 1 d . . . . .
S2 S 0.10709(11) 0.66887(7) 0.70363(4) 0.0390(2) Uani 1 1 d . . . . .
S3 S 0.42205(10) 0.53814(7) 0.64704(4) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.1834(3) 0.5586(2) 0.52348(10) 0.0482(6) Uani 1 1 d . . . . .
O2 O -0.0683(3) 0.6703(2) 0.68442(11) 0.0529(7) Uani 1 1 d . . . . .
O3 O 0.3293(3) 0.4460(2) 0.66081(12) 0.0563(7) Uani 1 1 d . . . . .
N1 N 0.4232(3) 0.7375(2) 0.57046(11) 0.0354(6) Uani 1 1 d . . . . .
N2 N 0.5403(3) 0.8090(2) 0.58968(11) 0.0367(6) Uani 1 1 d . . . . .
N3 N 0.4636(3) 0.7715(2) 0.67534(11) 0.0373(6) Uani 1 1 d . . . . .
H3 H 0.4738 0.7732 0.7113 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5624(4) 0.8216(3) 0.64711(14) 0.0357(7) Uani 1 1 d . . . . .
C5 C 0.6960(4) 0.8894(3) 0.67048(15) 0.0483(9) Uani 1 1 d . . . . .
H5A H 0.6696 0.9587 0.6604 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.7976 0.8705 0.6558 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.7079 0.8831 0.7105 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.4171(4) 0.7391(3) 0.51641(14) 0.0416(8) Uani 1 1 d . . . . .
H11 H 0.3485 0.6975 0.4932 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5279(4) 0.8122(3) 0.49682(15) 0.0399(8) Uani 1 1 d . . . . .
C13 C 0.5618(5) 0.8463(3) 0.44390(16) 0.0530(10) Uani 1 1 d . . . . .
H13 H 0.5107 0.8167 0.4117 0.064 Uiso 1 1 calc R . . . .
C14 C 0.6721(5) 0.9244(3) 0.44083(18) 0.0568(11) Uani 1 1 d . . . . .
H14 H 0.6933 0.9497 0.4060 0.068 Uiso 1 1 calc R . . . .
C15 C 0.7517(5) 0.9661(3) 0.48798(18) 0.0558(11) Uani 1 1 d . . . . .
H15 H 0.8281 1.0178 0.4843 0.067 Uiso 1 1 calc R . . . .
C16 C 0.7224(5) 0.9340(3) 0.54082(17) 0.0497(9) Uani 1 1 d . . . . .
H16 H 0.7781 0.9622 0.5726 0.060 Uiso 1 1 calc R . . . .
C17 C 0.6056(4) 0.8572(3) 0.54429(14) 0.0376(8) Uani 1 1 d . . . . .
C21 C -0.0673(5) 0.6762(3) 0.54430(17) 0.0541(10) Uani 1 1 d . . . . .
H21A H -0.1239 0.7028 0.5745 0.081 Uiso 1 1 calc GR . . . .
H21B H -0.1421 0.6356 0.5204 0.081 Uiso 1 1 calc GR . . . .
H21C H -0.0268 0.7316 0.5233 0.081 Uiso 1 1 calc GR . . . .
C22 C -0.0081(4) 0.4950(3) 0.59848(16) 0.0464(9) Uani 1 1 d . . . . .
H22A H 0.0696 0.4453 0.6140 0.070 Uiso 1 1 calc GR . . . .
H22B H -0.0784 0.4645 0.5689 0.070 Uiso 1 1 calc GR . . . .
H22C H -0.0737 0.5190 0.6271 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.1335(6) 0.5611(4) 0.74918(17) 0.0663(12) Uani 1 1 d . . . . .
H23A H 0.2428 0.5620 0.7679 0.099 Uiso 1 1 calc GR . . . .
H23B H 0.1180 0.4995 0.7277 0.099 Uiso 1 1 calc GR . . . .
H23C H 0.0540 0.5640 0.7763 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.1390(5) 0.7693(3) 0.75290(17) 0.0582(11) Uani 1 1 d . . . . .
H24A H 0.2456 0.7619 0.7731 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.0552 0.7669 0.7786 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.1336 0.8336 0.7337 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.5311(5) 0.5065(4) 0.58841(18) 0.0620(12) Uani 1 1 d . . . . .
H25A H 0.4539 0.4947 0.5565 0.093 Uiso 1 1 calc GR . . . .
H25B H 0.5952 0.4460 0.5965 0.093 Uiso 1 1 calc GR . . . .
H25C H 0.6030 0.5617 0.5806 0.093 Uiso 1 1 calc GR . . . .
C26 C 0.5892(5) 0.5473(3) 0.69829(19) 0.0613(11) Uani 1 1 d . . . . .
H26A H 0.6630 0.5998 0.6881 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.6467 0.4833 0.7012 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.5493 0.5637 0.7336 0.092 Uiso 1 1 calc GR . . . .
S4 S 0.67588(13) 0.73759(9) 0.83366(4) 0.0542(3) Uani 1 1 d . . . . .
F1 F 0.4212(4) 0.7470(2) 0.89172(14) 0.0961(10) Uani 1 1 d . . . . .
F2 F 0.4692(6) 0.6014(3) 0.8575(2) 0.166(2) Uani 1 1 d . . . . .
F3 F 0.6099(6) 0.6537(4) 0.92615(17) 0.156(2) Uani 1 1 d . . . . .
O4 O 0.5692(5) 0.7763(5) 0.79124(15) 0.1316(19) Uani 1 1 d . . . . .
O5 O 0.7549(5) 0.8161(3) 0.8682(2) 0.1171(16) Uani 1 1 d . . . . .
O6 O 0.7829(4) 0.6571(3) 0.82193(15) 0.0859(11) Uani 1 1 d . . . . .
C1 C 0.5414(7) 0.6857(4) 0.8807(2) 0.0705(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4295(15) . ?
Ru1 S1 2.2811(14) . ?
Ru1 S2 2.3073(15) . ?
Ru1 S3 2.2716(14) . ?
Ru1 N1 2.096(3) . ?
Ru1 N3 2.065(3) . ?
S1 O1 1.488(3) . ?
S1 C21 1.772(4) . ?
S1 C22 1.784(4) . ?
S2 O2 1.461(3) . ?
S2 C23 1.789(4) . ?
S2 C24 1.774(4) . ?
S3 O3 1.478(3) . ?
S3 C25 1.779(4) . ?
S3 C26 1.755(4) . ?
N1 N2 1.387(4) . ?
N1 C11 1.295(4) . ?
N2 C4 1.385(4) . ?
N2 C17 1.405(4) . ?
N3 H3 0.8600 . ?
N3 C4 1.279(4) . ?
C4 C5 1.477(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.425(5) . ?
C12 C13 1.398(5) . ?
C12 C17 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
S4 O4 1.376(4) . ?
S4 O5 1.438(4) . ?
S4 O6 1.413(3) . ?
S4 C1 1.777(5) . ?
F1 C1 1.312(6) . ?
F2 C1 1.349(6) . ?
F3 C1 1.253(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Cl1 94.22(5) . . ?
S1 Ru1 S2 91.88(5) . . ?
S2 Ru1 Cl1 83.78(4) . . ?
S3 Ru1 Cl1 177.22(3) . . ?
S3 Ru1 S1 87.67(5) . . ?
S3 Ru1 S2 98.21(4) . . ?
N1 Ru1 Cl1 83.83(9) . . ?
N1 Ru1 S1 93.50(8) . . ?
N1 Ru1 S2 166.82(8) . . ?
N1 Ru1 S3 94.03(9) . . ?
N3 Ru1 Cl1 84.86(9) . . ?
N3 Ru1 S1 169.12(8) . . ?
N3 Ru1 S2 98.79(9) . . ?
N3 Ru1 S3 92.90(9) . . ?
N3 Ru1 N1 75.62(11) . . ?
O1 S1 Ru1 111.97(11) . . ?
O1 S1 C21 107.85(18) . . ?
O1 S1 C22 106.13(17) . . ?
C21 S1 Ru1 112.52(15) . . ?
C21 S1 C22 100.31(19) . . ?
C22 S1 Ru1 117.09(13) . . ?
O2 S2 Ru1 114.04(12) . . ?
O2 S2 C23 105.3(2) . . ?
O2 S2 C24 106.39(19) . . ?
C23 S2 Ru1 118.68(16) . . ?
C24 S2 Ru1 110.82(14) . . ?
C24 S2 C23 100.1(2) . . ?
O3 S3 Ru1 117.88(12) . . ?
O3 S3 C25 106.7(2) . . ?
O3 S3 C26 106.13(19) . . ?
C25 S3 Ru1 111.47(15) . . ?
C26 S3 Ru1 113.58(15) . . ?
C26 S3 C25 99.3(2) . . ?
N2 N1 Ru1 113.0(2) . . ?
C11 N1 Ru1 138.6(2) . . ?
C11 N1 N2 106.7(3) . . ?
N1 N2 C17 110.0(3) . . ?
C4 N2 N1 115.9(3) . . ?
C4 N2 C17 134.0(3) . . ?
Ru1 N3 H3 120.6 . . ?
C4 N3 Ru1 118.7(2) . . ?
C4 N3 H3 120.6 . . ?
N2 C4 C5 118.4(3) . . ?
N3 C4 N2 115.8(3) . . ?
N3 C4 C5 125.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C11 H11 124.0 . . ?
N1 C11 C12 111.9(3) . . ?
C12 C11 H11 124.0 . . ?
C13 C12 C11 134.2(4) . . ?
C17 C12 C11 105.7(3) . . ?
C17 C12 C13 119.9(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 121.6 . . ?
C15 C16 C17 116.8(4) . . ?
C17 C16 H16 121.6 . . ?
C12 C17 N2 105.7(3) . . ?
C12 C17 C16 121.5(3) . . ?
C16 C17 N2 132.8(3) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S3 C25 H25A 109.5 . . ?
S3 C25 H25B 109.5 . . ?
S3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S3 C26 H26A 109.5 . . ?
S3 C26 H26B 109.5 . . ?
S3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 S4 O5 112.5(3) . . ?
O4 S4 O6 119.2(3) . . ?
O4 S4 C1 103.2(3) . . ?
O5 S4 C1 100.2(3) . . ?
O6 S4 O5 113.5(2) . . ?
O6 S4 C1 105.4(2) . . ?
F1 C1 S4 114.0(4) . . ?
F1 C1 F2 106.3(5) . . ?
F2 C1 S4 108.8(4) . . ?
F3 C1 S4 115.5(4) . . ?
F3 C1 F1 108.2(5) . . ?
F3 C1 F2 103.2(5) . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 2 -5 0.0261 -0.0277 2.0759 -5.0038 0.0910 -0.0370 -0.1585
0 -2 5 0.0261 0.0277 -2.0759 5.0038 -0.0910 0.0370 0.1585
5 1 0 0.1111 5.0060 1.0050 -0.0026 0.3242 -0.1900 0.2262
-5 -1 0 0.0881 -5.0060 -1.0050 0.0026 -0.3242 0.1900 -0.2262
0 3 5 0.0267 0.0168 2.9230 4.9980 0.1142 0.1786 0.0477
0 -3 -5 0.0427 -0.0168 -2.9230 -4.9980 -0.1142 -0.1786 -0.0477

_olex2_submission_original_sample_id EC51
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ec60a
_database_code_depnum_ccdc_archive 'CCDC 2221964'
loop_
_audit_author_name
_audit_author_address
'Jose Martin-Alvarez'
;University of Valladolid
Spain
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2015-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H25 Cl N3 O3 Ru S3, C F3 O3 S'
_chemical_formula_sum            'C12 H25 Cl F3 N3 O6 Ru S4'
_chemical_formula_weight         629.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H25 Ru S3 N3 Cl O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8611(3)
_cell_length_b                   16.6923(7)
_cell_length_c                   16.0264(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.275(3)
_cell_angle_gamma                90
_cell_volume                     2368.62(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.6810
_cell_measurement_theta_min      2.6110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 1 0.0267
-5 0 -1 0.0267
0 -1 -5 0.0786
0 1 5 0.0786
0 -1 0 0.0308
0 1 0 0.0308

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0068 -0.0031 1.0015 -0.0862 0.2550 0.3033
-5.0068 0.0031 -1.0015 0.0862 -0.2550 -0.3033
-0.0088 -1.0129 -4.9999 0.0545 -0.1808 0.1229
0.0088 1.0129 4.9999 -0.0545 0.1808 -0.1229
-0.0007 -0.9991 -0.0005 -0.0380 -0.0185 0.0047
0.0007 0.9991 0.0005 0.0380 0.0185 -0.0047

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.747
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  85.00   1.00  127.68    --   11.82  57.00  90.00   99
  2  ω    -63.00  22.00   1.00  127.68    --   11.82 -37.00 -60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134811000
_diffrn_orient_matrix_UB_12      0.0380378000
_diffrn_orient_matrix_UB_13      -0.0185801000
_diffrn_orient_matrix_UB_21      0.0444776000
_diffrn_orient_matrix_UB_22      0.0184225000
_diffrn_orient_matrix_UB_23      0.0323551000
_diffrn_orient_matrix_UB_31      0.0653268000
_diffrn_orient_matrix_UB_32      -0.0046915000
_diffrn_orient_matrix_UB_33      -0.0237444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4507
_reflns_number_total             5650
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.6994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C1(H1), C3(H3A)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23011(2) 0.44146(2) 0.75829(2) 0.02544(7) Uani 1 1 d . . . . .
Cl1 Cl -0.03568(8) 0.41501(6) 0.73220(5) 0.0523(2) Uani 1 1 d . . . . .
S1 S 0.20993(9) 0.40336(5) 0.89597(4) 0.03588(17) Uani 1 1 d . . . . .
S2 S 0.48397(7) 0.45895(4) 0.77529(4) 0.03214(16) Uani 1 1 d . . . . .
S3 S 0.16286(9) 0.57129(4) 0.78702(5) 0.03814(18) Uani 1 1 d . . . . .
O3 O 0.0817(3) 0.58325(13) 0.86469(14) 0.0560(7) Uani 1 1 d . . . . .
O1 O 0.2642(3) 0.32130(14) 0.91295(14) 0.0634(7) Uani 1 1 d . . . . .
O2 O 0.5396(2) 0.51050(14) 0.84495(14) 0.0529(6) Uani 1 1 d . . . . .
N1 N 0.2579(3) 0.32405(14) 0.71462(14) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.2397(3) 0.31975(15) 0.62912(14) 0.0363(6) Uani 1 1 d . . . . .
N3 N 0.2338(3) 0.45436(14) 0.62903(14) 0.0322(5) Uani 1 1 d . . . . .
H3 H 0.2399 0.5009 0.6063 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3075(4) 0.6449(2) 0.7861(3) 0.0637(11) Uani 1 1 d . . . . .
H11A H 0.3797 0.6350 0.8312 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.2640 0.6971 0.7926 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.3571 0.6425 0.7340 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.2731(4) 0.19639(19) 0.6723(2) 0.0539(9) Uani 1 1 d . . . . .
H2 H 0.2837 0.1410 0.6743 0.065 Uiso 1 1 calc R . . . .
C1 C 0.2774(4) 0.24944(18) 0.7398(2) 0.0428(7) Uani 1 1 d . . . . .
H1 H 0.2921 0.2341 0.7953 0.051 Uiso 1 1 calc R . . . .
C5 C 0.2007(4) 0.3874(2) 0.49238(19) 0.0532(9) Uani 1 1 d . . . . .
H5A H 0.2775 0.3549 0.4688 0.080 Uiso 1 1 calc GR . . . .
H5B H 0.2047 0.4405 0.4694 0.080 Uiso 1 1 calc GR . . . .
H5C H 0.1033 0.3644 0.4795 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.5707(3) 0.4952(2) 0.6843(2) 0.0450(8) Uani 1 1 d . . . . .
H9A H 0.5460 0.4604 0.6380 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.6783 0.4965 0.6939 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.5347 0.5483 0.6718 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.5799(3) 0.3651(2) 0.7859(3) 0.0559(10) Uani 1 1 d . . . . .
H8A H 0.5405 0.3358 0.8318 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.6859 0.3743 0.7962 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.5647 0.3346 0.7355 0.084 Uiso 1 1 calc GR . . . .
C6 C 0.0223(4) 0.4082(2) 0.9307(2) 0.0516(9) Uani 1 1 d . . . . .
H6A H -0.0161 0.4616 0.9229 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.0218 0.3944 0.9888 0.077 Uiso 1 1 calc GR . . . .
H6C H -0.0402 0.3713 0.8990 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.0436(4) 0.6100(2) 0.7044(2) 0.0656(11) Uani 1 1 d . . . . .
H10A H 0.0970 0.6100 0.6535 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.0143 0.6638 0.7176 0.098 Uiso 1 1 calc GR . . . .
H10C H -0.0449 0.5771 0.6977 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.2266(3) 0.39138(18) 0.58511(18) 0.0353(7) Uani 1 1 d . . . . .
C3 C 0.2505(4) 0.2419(2) 0.6037(2) 0.0499(9) Uani 1 1 d . . . . .
H3A H 0.2434 0.2237 0.5488 0.060 Uiso 1 1 calc R . . . .
C7 C 0.2990(4) 0.4665(2) 0.9722(2) 0.0589(10) Uani 1 1 d . . . . .
H7A H 0.4062 0.4660 0.9656 0.088 Uiso 1 1 calc GR . . . .
H7B H 0.2773 0.4474 1.0270 0.088 Uiso 1 1 calc GR . . . .
H7C H 0.2616 0.5202 0.9654 0.088 Uiso 1 1 calc GR . . . .
S4 S 0.36492(11) 0.65587(5) 0.51750(6) 0.0545(2) Uani 1 1 d . . . . .
F3 F 0.1531(4) 0.7380(2) 0.4411(3) 0.1393(14) Uani 1 1 d . . . . .
F2 F 0.3203(4) 0.80927(15) 0.5002(2) 0.1142(11) Uani 1 1 d . . . . .
F1 F 0.1629(5) 0.7481(2) 0.5750(3) 0.1632(18) Uani 1 1 d . . . . .
O5 O 0.4493(4) 0.67124(19) 0.59311(18) 0.0888(10) Uani 1 1 d . . . . .
O6 O 0.4481(3) 0.65750(19) 0.44319(18) 0.0892(10) Uani 1 1 d . . . . .
O4 O 0.2567(4) 0.59206(16) 0.5215(2) 0.0835(9) Uani 1 1 d . . . . .
C12 C 0.2454(6) 0.7427(3) 0.5060(3) 0.0866(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4163(8) . ?
Ru1 S1 2.3101(7) . ?
Ru1 S2 2.2740(7) . ?
Ru1 S3 2.2991(8) . ?
Ru1 N1 2.099(2) . ?
Ru1 N3 2.084(2) . ?
S1 O1 1.474(2) . ?
S1 C6 1.776(3) . ?
S1 C7 1.775(3) . ?
S2 O2 1.478(2) . ?
S2 C9 1.782(3) . ?
S2 C8 1.788(3) . ?
S3 O3 1.476(2) . ?
S3 C11 1.777(4) . ?
S3 C10 1.782(4) . ?
N1 N2 1.375(3) . ?
N1 C1 1.318(4) . ?
N2 C4 1.391(4) . ?
N2 C3 1.366(4) . ?
N3 H3 0.8600 . ?
N3 C4 1.265(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.398(4) . ?
C2 C3 1.344(5) . ?
C1 H1 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.496(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C3 H3A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
S4 O5 1.422(3) . ?
S4 O6 1.426(3) . ?
S4 O4 1.436(3) . ?
S4 C12 1.800(5) . ?
F3 C12 1.299(6) . ?
F2 C12 1.299(5) . ?
F1 C12 1.353(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Cl1 90.18(3) . . ?
S2 Ru1 Cl1 175.54(3) . . ?
S2 Ru1 S1 91.98(3) . . ?
S2 Ru1 S3 96.78(3) . . ?
S3 Ru1 Cl1 87.03(3) . . ?
S3 Ru1 S1 92.16(3) . . ?
N1 Ru1 Cl1 84.15(7) . . ?
N1 Ru1 S1 94.36(6) . . ?
N1 Ru1 S2 91.79(6) . . ?
N1 Ru1 S3 169.04(7) . . ?
N3 Ru1 Cl1 84.29(7) . . ?
N3 Ru1 S1 169.31(7) . . ?
N3 Ru1 S2 92.95(6) . . ?
N3 Ru1 S3 96.66(7) . . ?
N3 Ru1 N1 76.02(9) . . ?
O1 S1 Ru1 113.28(9) . . ?
O1 S1 C6 106.71(16) . . ?
O1 S1 C7 106.96(18) . . ?
C6 S1 Ru1 113.29(12) . . ?
C7 S1 Ru1 116.43(12) . . ?
C7 S1 C6 98.83(17) . . ?
O2 S2 Ru1 117.62(9) . . ?
O2 S2 C9 106.18(15) . . ?
O2 S2 C8 107.18(17) . . ?
C9 S2 Ru1 113.73(11) . . ?
C9 S2 C8 99.04(16) . . ?
C8 S2 Ru1 111.29(11) . . ?
O3 S3 Ru1 115.80(10) . . ?
O3 S3 C11 106.83(17) . . ?
O3 S3 C10 106.44(16) . . ?
C11 S3 Ru1 117.23(12) . . ?
C11 S3 C10 98.6(2) . . ?
C10 S3 Ru1 110.11(14) . . ?
N2 N1 Ru1 111.74(17) . . ?
C1 N1 Ru1 142.7(2) . . ?
C1 N1 N2 105.3(2) . . ?
N1 N2 C4 117.7(2) . . ?
C3 N2 N1 109.9(3) . . ?
C3 N2 C4 132.2(3) . . ?
Ru1 N3 H3 121.2 . . ?
C4 N3 Ru1 117.7(2) . . ?
C4 N3 H3 121.2 . . ?
S3 C11 H11A 109.5 . . ?
S3 C11 H11B 109.5 . . ?
S3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
C3 C2 C1 105.9(3) . . ?
N1 C1 C2 111.2(3) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
S2 C9 H9A 109.5 . . ?
S2 C9 H9B 109.5 . . ?
S2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C8 H8A 109.5 . . ?
S2 C8 H8B 109.5 . . ?
S2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10B 109.5 . . ?
S3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C4 C5 118.2(3) . . ?
N3 C4 N2 115.5(3) . . ?
N3 C4 C5 126.3(3) . . ?
N2 C3 H3A 126.2 . . ?
C2 C3 N2 107.7(3) . . ?
C2 C3 H3A 126.2 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 S4 O6 115.9(2) . . ?
O5 S4 O4 115.18(19) . . ?
O5 S4 C12 103.3(2) . . ?
O6 S4 O4 114.81(19) . . ?
O6 S4 C12 102.7(2) . . ?
O4 S4 C12 102.2(2) . . ?
F3 C12 S4 112.5(4) . . ?
F3 C12 F1 108.4(5) . . ?
F2 C12 S4 113.3(4) . . ?
F2 C12 F3 107.6(4) . . ?
F2 C12 F1 107.2(5) . . ?
F1 C12 S4 107.8(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.914
